| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1Cl)S(=O)(=O)NC(C)(C)C[NH3+])C)Cl |
| Molar mass | 325.05443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23386 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.333033 |
| InChI | InChI=1/C12H19Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5H,6H2,1-4,15H3,(H,16,17,18)/f/h16H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -2039.939284 |
| Input SMILES | [NH3+]CC(NS(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl)(C)C |
| Number of orbitals | 335 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C12H19Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5H,6H2,1-4,15H3,(H,16,17,18) |
| Total Energy | -2039.919543 |
| Entropy | 2.312796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2039.918598 |
| Standard InChI Key | InChIKey=LPHVESBJNZNDFI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Cl)[C](C)[C]([C]1Cl)[S]([O])(=O)NC(C)(C)C[NH3] |
| SMILES | [NH3]CC(N[S@@]([O])(=O)[C]1[C]([C]([CH][C]([C]1C)Cl)C)Cl)(C)C |
| Gibbs energy | -2039.987554 |
| Thermal correction to Energy | 0.352774 |
| Thermal correction to Enthalpy | 0.353719 |
| Thermal correction to Gibbs energy | 0.284763 |
